2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid

C11H18N4O3 — CID 108844104

IUPAC2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid
SMILESCN(C)CCCN/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C11H18N4O3/c1-15(2)5-3-4-13-7-9(6-12)11(18)14-8-10(16)17/h7,13H,3-5,8H2,1-2H3,(H,14,18)(H,16,17)/b9-7-
InChIKeyJMPYFOCBPILEQO-CLFYSBASSA-N
MW254.29 g/mol
LogP-0.86
Rot. Bonds8

About 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid (PubChem CID 108844104) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid
PubChem CID108844104
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid
SMILESCN(C)CCCN/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C11H18N4O3/c1-15(2)5-3-4-13-7-9(6-12)11(18)14-8-10(16)17/h7,13H,3-5,8H2,1-2H3,(H,14,18)(H,16,17)/b9-7-
InChIKeyJMPYFOCBPILEQO-CLFYSBASSA-N
XLogP-0.86
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid
CID 108844135
2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108843977
(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829272
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
CID 108844288
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836747
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(2-methoxyethyl)prop-2-enamide
CID 108833409
6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845222
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid (CID 108844104) is 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid is CN(C)CCCN/C=C(/C#N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid?
The InChIKey is JMPYFOCBPILEQO-CLFYSBASSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-15(2)5-3-4-13-7-9(6-12)11(18)14-8-10(16)17/h7,13H,3-5,8H2,1-2H3,(H,14,18)(H,16,17)/b9-7-.
What are the key properties of 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid has a molecular weight of 254.29 g/mol, XLogP of -0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).